Gaussian 09 GINC-KIMIK2019 CBGUSER 000170569 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 368.2091999999997 0 1 AuxInfo=1/0/N:26,27,28,25,21,20,16,18,19,17,13,10,22,23,14,9,15,24,12,11,5,6,7,8,4,1,3,2/E:(1,2)(5,6)(13,14)(22,23)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:46OOOOO1OOOC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s4s9;s2s11;;s3s12;s5s9s13;s10s14;s13;s1s13;s2s3;s17;s17;s6s21;s7s20;s8s22s23;s4;s6;s7;s8;s16;s18;s19;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7714.inp" -scrdir="/scratch/" chk=000170569.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 11 12 13 13 13 14 16 17 17 18 19 19 20 20 21 21 22 23 25 25 25 26 26 26 27 27 27 28 28 28 10 18 12 19 14 19 11 25 15 22 26 23 27 24 28 10 11 15 16 12 14 15 17 18 16 29 20 21 30 31 32 23 33 22 34 24 24 35 36 37 38 39 40 41 42 43 44 45 46 1.3724 1.3734 1.3614 1.4422 1.361 1.4421 1.3573 1.4284 1.2244 1.3624 1.4262 1.3624 1.4263 1.3635 1.4255 1.4054 1.3998 1.4748 1.3977 1.3806 1.3764 1.4886 1.4722 1.3413 1.3799 1.0846 1.3963 1.3964 1.0832 1.0961 1.0961 1.3949 1.088 1.3949 1.088 1.3948 1.3949 1.0939 1.0935 1.0956 1.0946 1.0934 1.0945 1.0945 1.0946 1.0935 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 12 14 11 22 23 24 10 10 11 1 1 9 4 4 9 2 2 11 15 15 17 3 3 12 5 5 9 10 10 14 13 13 20 1 1 13 2 2 2 3 3 31 17 17 23 17 17 22 6 6 21 7 7 20 8 8 22 4 4 4 35 35 36 6 6 6 38 38 39 7 7 7 41 41 42 8 8 8 44 44 45 1 2 3 4 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 18 19 19 25 26 27 28 11 15 15 9 16 16 9 12 12 11 14 14 17 18 18 12 16 16 9 13 13 14 29 29 20 21 21 13 30 30 3 31 32 31 32 32 23 33 33 22 34 34 21 24 24 20 24 24 22 23 23 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.7392 101.0254 101.0309 117.2079 117.0249 117.0186 116.9871 120.7422 118.9781 120.2795 122.4685 116.8618 120.6697 123.336 119.327 117.337 125.7927 112.2958 121.9114 121.9025 117.3732 120.7177 112.3186 125.8525 121.8289 121.1484 122.3534 116.4955 117.5108 121.3346 121.1546 120.105 120.1063 119.7887 126.9305 109.3857 123.6836 113.3292 108.6598 108.6755 108.677 108.6777 108.7335 120.1028 120.3708 119.5264 120.1017 120.3731 119.5252 119.42 120.5726 120.0075 119.421 120.5748 120.0042 120.0087 119.9961 119.9951 107.8906 110.1207 111.868 108.1248 108.2522 110.4578 110.4964 108.2575 110.622 108.6643 110.0901 108.6471 110.4954 110.6207 108.259 110.0862 108.6682 108.6481 110.6215 110.6267 108.2484 110.052 108.6128 108.6126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 18 18 10 10 19 19 12 12 12 19 19 14 14 14 25 25 11 11 11 26 26 22 22 22 27 27 23 23 23 28 28 24 24 24 11 11 15 15 10 10 15 15 10 10 11 11 1 1 9 9 4 4 9 9 2 2 11 11 17 17 18 18 15 15 18 18 15 15 17 17 3 3 12 12 13 13 21 21 13 13 20 20 17 17 33 33 17 17 34 34 6 6 21 21 7 7 20 20 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 10 10 18 18 12 12 19 19 19 14 14 19 19 19 11 11 25 25 25 22 22 26 26 26 23 23 27 27 27 24 24 28 28 28 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 9 16 13 30 11 14 3 31 32 12 16 2 31 32 9 12 35 36 37 21 24 38 39 40 20 24 41 42 43 22 23 44 45 46 1 16 1 16 4 12 4 12 5 13 5 13 14 29 14 29 2 14 2 14 3 16 3 16 5 9 5 9 20 21 20 21 1 30 1 30 10 29 10 29 23 33 23 33 22 34 22 34 7 24 7 24 6 24 6 24 8 23 8 23 8 22 8 22 0.945 -179.1068 -1.0794 178.7825 -179.9731 0.0489 -0.045 -120.9578 120.8799 0.008 179.9818 0.0239 120.9271 -120.8997 120.0042 -60.0499 -150.5199 91.6789 -31.5603 89.9897 -90.006 -61.5421 179.5711 60.6317 -90.019 90.011 61.5353 -60.632 -179.5727 -90.0143 90.0091 61.1062 -61.1078 179.9979 179.9146 -0.0316 0.0751 -179.8711 179.9882 0.0413 -0.1744 179.8787 178.426 -0.9954 -1.4143 179.1643 -179.9411 0.0522 0.0081 -179.9987 0.0456 -179.9784 179.9948 -0.0292 -0.0392 179.9857 179.9818 0.0067 2.4261 -178.1601 -178.5076 0.9063 89.0397 -90.9805 -89.9958 89.9839 0.1237 -179.7197 179.2017 -0.6417 -179.9672 0.0395 0.0044 -179.9889 179.9961 -0.0198 0.0164 -179.9996 -179.9892 0.0286 -0.0094 -179.9916 -179.9906 -0.0203 0.0253 179.9955 -179.9893 0.0064 -0.0069 179.9888 0.0088 179.9853 -179.9869 -0.0104 -0.0363 179.9872 179.9938 0.0173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 239 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 108522 LenC2= 16263 LenP2D= 49957. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.66D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00258 0.00541 0.00626 0.00841 0.01138 0.01341 0.01350 0.01403 0.01657 0.01759 0.01852 0.01960 0.02019 0.02089 0.02115 0.02155 0.02165 0.02172 0.02182 0.02203 0.02220 0.02247 0.02264 0.02277 0.02291 0.02331 0.02345 0.02382 0.02647 0.02910 0.03413 0.04349 0.07925 0.09713 0.10085 0.10178 0.10192 0.10354 0.10718 0.10763 0.10777 0.10816 0.11555 0.11759 0.12992 0.15686 0.15835 0.15923 0.15971 0.15989 0.15998 0.16003 0.16008 0.16013 0.16029 0.16036 0.16078 0.16095 0.16193 0.16353 0.20644 0.23249 0.23452 0.23515 0.23659 0.24296 0.24695 0.24725 0.24796 0.24873 0.24962 0.24991 0.25019 0.25067 0.25134 0.25586 0.26181 0.27073 0.28051 0.29932 0.32795 0.33651 0.33937 0.34069 0.34113 0.34178 0.34270 0.34289 0.34299 0.34336 0.34386 0.34407 0.34439 0.34444 0.34558 0.34815 0.35036 0.35098 0.35336 0.35501 0.35590 0.35839 0.36593 0.38292 0.38307 0.39071 0.40628 0.41578 0.41767 0.42308 0.43239 0.44373 0.44549 0.45463 0.45760 0.46596 0.47275 0.47373 0.47737 0.48159 0.48884 0.49206 0.49712 0.50597 0.51074 0.52121 0.53082 0.53503 0.55862 0.58485 0.91781 RFO step: Lambda=-2.87806246D-08. 1 2 3 0.00176007 0.00000334 0.00000000 0.00000171 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.65611 2.62168 2.71181 2.79648 2.66686 2.80914 2.60821 2.79361 2.40298 2.67611 2.80000 2.65990 2.79608 2.67647 2.80448 2.70073 2.74892 2.82688 2.67335 2.65971 2.67111 2.83179 2.81298 2.59374 2.62318 2.05952 2.67964 2.68572 2.06309 2.09310 2.07721 2.66759 2.06133 2.66008 2.06843 2.68874 2.69014 2.07732 2.08343 2.08572 2.09136 2.08018 2.08704 2.09198 2.08428 2.08014 2.08808 2.08902 2.08036 2.07833 1.82168 1.82776 2.09521 2.00480 2.03269 1.97964 2.05285 2.09168 2.13861 2.11938 1.98137 2.18242 2.04634 2.19234 2.04439 2.24176 1.90792 2.13105 2.11787 2.09170 2.07362 1.92914 2.20517 2.14785 2.16125 2.10983 2.01201 2.00751 2.11473 2.16094 2.11670 2.09254 2.07389 2.17273 1.93000 2.18035 1.86645 1.91245 1.90274 1.89589 1.90380 1.97915 2.10712 2.11164 2.06443 2.10515 2.11981 2.05747 2.05966 2.11707 2.10497 2.04423 2.13495 2.10084 2.11771 2.09285 2.07254 1.81147 1.94115 1.93562 1.93156 1.92728 1.91497 1.92032 1.83890 1.93541 1.91827 1.91886 1.93077 1.91960 1.93556 1.83351 1.92559 1.91626 1.93140 1.92645 1.91909 1.84213 1.92456 1.92850 1.92162 -0.00647 3.13028 -0.02349 3.10339 2.98167 -0.23498 0.34906 -1.70275 2.40511 0.19264 -2.99688 -0.33492 1.72773 -2.39028 3.03727 -0.12103 -3.10359 1.10221 -1.03398 2.08417 -1.11546 -1.10220 3.11410 1.02448 -2.19829 1.02851 1.09271 -1.04207 -3.12932 -1.23079 1.92463 1.03828 -1.08881 3.12233 -3.12915 0.01787 0.02292 -3.11324 3.10076 -0.02557 -0.05161 3.10524 3.11560 -0.01148 -0.01497 3.14112 -3.13525 0.00567 0.00129 -3.14097 -0.05085 -3.10881 3.07405 0.01608 0.02700 -3.06853 3.09921 0.00368 -0.00406 3.12349 3.13981 -0.01583 0.68109 -2.47199 -2.46276 0.66735 0.03458 -3.09022 -3.10480 0.05359 -3.10046 0.04182 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-0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00096 0.00097 -0.00044 -0.00035 -0.00025 0.00026 -0.00025 -0.00025 -0.00026 0.00001 0.00034 0.00015 0.00012 0.00017 0.00347 0.00374 -0.00136 -0.00125 -0.00133 0.00004 -0.00002 -0.00108 -0.00104 -0.00095 0.00021 0.00024 -0.00065 -0.00066 -0.00064 -0.00027 -0.00027 0.00052 0.00051 0.00053 -0.00026 -0.00026 -0.00069 -0.00069 0.00063 0.00038 0.00107 0.00082 0.00011 -0.00008 -0.00035 -0.00054 -0.00001 -0.00007 0.00000 -0.00007 0.00004 -0.00053 0.00031 -0.00025 -0.00017 -0.00049 0.00030 -0.00002 0.00033 0.00051 0.00040 0.00059 -0.00043 -0.00046 -0.00050 -0.00053 -0.00035 -0.00045 -0.00028 -0.00038 -0.00022 -0.00015 0.00015 0.00022 -0.00002 -0.00009 0.00000 -0.00006 0.00010 0.00012 0.00008 0.00010 -0.00005 -0.00009 0.00001 -0.00002 -0.00013 -0.00007 -0.00014 -0.00008 0.00005 0.00005 -0.00001 -0.00001 0.00006 0.00006 0.00009 0.00009 2.65613 2.62176 2.71179 2.79653 2.66683 2.80911 2.60828 2.79378 2.40294 2.67612 2.79995 2.65982 2.79607 2.67651 2.80450 2.70071 2.74893 2.82690 2.67333 2.65973 2.67114 2.83185 2.81297 2.59373 2.62316 2.05953 2.67971 2.68567 2.06310 2.09308 2.07722 2.66758 2.06133 2.66010 2.06844 2.68870 2.69017 2.07732 2.08343 2.08568 2.09136 2.08020 2.08705 2.09198 2.08429 2.08014 2.08808 2.08902 2.08037 2.07831 1.82170 1.82778 2.09519 2.00483 2.03263 1.97954 2.05286 2.09167 2.13860 2.11940 1.98135 2.18243 2.04627 2.19242 2.04439 2.24179 1.90792 2.13105 2.11788 2.09165 2.07365 1.92916 2.20516 2.14785 2.16123 2.10982 2.01204 2.00752 2.11471 2.16096 2.11661 2.09266 2.07387 2.17276 1.92989 2.18043 1.86648 1.91241 1.90272 1.89590 1.90379 1.97919 2.10713 2.11159 2.06447 2.10517 2.11994 2.05731 2.05962 2.11710 2.10498 2.04430 2.13489 2.10082 2.11777 2.09279 2.07255 1.81137 1.94106 1.93563 1.93155 1.92736 1.91507 1.92030 1.83893 1.93544 1.91823 1.91896 1.93068 1.91962 1.93553 1.83351 1.92560 1.91626 1.93140 1.92644 1.91909 1.84212 1.92458 1.92852 1.92161 -0.00550 3.13124 -0.02393 3.10304 2.98142 -0.23472 0.34881 -1.70300 2.40485 0.19265 -2.99655 -0.33477 1.72785 -2.39011 3.04074 -0.11729 -3.10496 1.10096 -1.03530 2.08421 -1.11548 -1.10328 3.11306 1.02352 -2.19808 1.02875 1.09206 -1.04273 -3.12996 -1.23106 1.92437 1.03880 -1.08830 3.12286 -3.12941 0.01761 0.02223 -3.11394 3.10138 -0.02519 -0.05054 3.10607 3.11571 -0.01156 -0.01532 3.14059 -3.13526 0.00560 0.00129 -3.14104 -0.05081 -3.10934 3.07436 0.01583 0.02684 -3.06901 3.09951 0.00367 -0.00373 3.12400 3.14021 -0.01524 0.68066 -2.47244 -2.46326 0.66682 0.03423 -3.09067 -3.10508 0.05321 -3.10068 0.04167 -0.01228 3.13007 3.08654 -0.05316 -0.04367 3.09982 -3.09579 0.08868 0.03458 -3.06414 -3.05497 0.00313 0.08477 -3.14031 3.09907 0.01515 -0.08390 3.11537 0.01783 -3.13744 3.09982 -0.05544 -0.05510 3.09996 -3.10876 0.04631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.007718 0.001760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.004101e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 11 12 13 13 13 14 16 17 17 18 19 19 20 20 21 21 22 23 25 25 25 26 26 26 27 27 27 28 28 28 10 18 12 19 14 19 11 25 15 22 26 23 27 24 28 10 11 15 16 12 14 15 17 18 16 29 20 21 30 31 32 23 33 22 34 24 24 35 36 37 38 39 40 41 42 43 44 45 46 1.4056 1.3873 1.435 1.4798 1.4112 1.4865 1.3802 1.4783 1.2716 1.4161 1.4817 1.4076 1.4796 1.4163 1.4841 1.4292 1.4547 1.4959 1.4147 1.4075 1.4135 1.4985 1.4886 1.3726 1.3881 1.0899 1.418 1.4212 1.0917 1.1076 1.0992 1.4116 1.0908 1.4077 1.0946 1.4228 1.4236 1.0993 1.1025 1.1037 1.1067 1.1008 1.1044 1.107 1.103 1.1008 1.105 1.1055 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 10 12 14 11 22 23 24 10 10 11 1 1 9 4 4 9 2 2 11 15 15 17 3 3 12 5 5 9 10 10 14 13 13 20 1 1 13 2 2 2 3 3 31 17 17 23 17 17 22 6 6 21 7 7 20 8 8 22 4 4 4 35 35 36 6 6 6 38 38 39 7 7 7 41 41 42 8 8 8 44 44 45 1 2 3 4 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 18 19 19 25 26 27 28 11 15 15 9 16 16 9 12 12 11 14 14 17 18 18 12 16 16 9 13 13 14 29 29 20 21 21 13 30 30 3 31 32 31 32 32 23 33 33 22 34 34 21 24 24 20 24 24 22 23 23 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 119.0793 104.3746 104.7231 120.047 114.8665 116.4646 113.4249 117.6197 119.8444 122.5331 121.4315 113.5242 125.0437 117.2469 125.6116 117.135 128.4432 109.3156 122.1004 121.3449 119.8455 118.8095 110.5314 126.3467 123.0626 123.8306 120.8845 115.2797 115.0219 121.1653 123.8128 121.2777 119.8938 118.8253 124.4882 110.5811 124.9249 106.9397 109.5754 109.0191 108.6265 109.08 113.3972 120.7291 120.9879 118.2829 120.616 121.456 117.8843 118.0101 121.2993 120.6061 117.1257 122.3238 120.3691 121.3357 119.9117 118.7481 103.7897 111.2198 110.9027 110.67 110.425 109.7197 110.0261 105.3611 110.8911 109.9088 109.9425 110.6249 109.9849 110.8995 105.0523 110.3281 109.7939 110.6613 110.3775 109.9559 105.5463 110.2694 110.4946 110.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 18 18 10 10 19 19 12 12 12 19 19 14 14 14 25 25 11 11 11 26 26 22 22 22 27 27 23 23 23 28 28 24 24 24 11 11 15 15 10 10 15 15 10 10 11 11 1 1 9 9 4 4 9 9 2 2 11 11 17 17 18 18 15 15 18 18 15 15 17 17 3 3 12 12 13 13 21 21 13 13 20 20 17 17 33 33 17 17 34 34 6 6 21 21 7 7 20 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 10 10 18 18 12 12 19 19 19 14 14 19 19 19 11 11 25 25 25 22 22 26 26 26 23 23 27 27 27 24 24 28 28 28 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 9 16 13 30 11 14 3 31 32 12 16 2 31 32 9 12 35 36 37 21 24 38 39 40 20 24 41 42 43 22 23 44 45 46 1 16 1 16 4 12 4 12 5 13 5 13 14 29 14 29 2 14 2 14 3 16 3 16 5 9 5 9 20 21 20 21 1 30 1 30 10 29 10 29 23 33 23 33 22 34 22 34 7 24 7 24 6 24 6 24 8 23 8 23 8 22 8 -0.3706 179.3517 -1.3459 177.811 170.837 -13.4632 19.9994 -97.5605 137.8025 11.0374 -171.7088 -19.1897 98.9916 -136.9529 174.023 -6.9345 -177.8227 63.1522 -59.2425 119.4142 -63.911 -63.1513 178.4245 58.6982 -125.9528 58.9294 62.6076 -59.7063 -179.2971 -70.5188 110.2733 59.4891 -62.3843 178.8962 -179.2871 1.0239 1.3133 -178.3757 177.6604 -1.4649 -2.9573 177.9174 178.511 -0.6578 -0.858 179.9731 -179.6367 0.3249 0.0739 -179.9645 -2.9134 -178.1219 176.13 0.9216 1.5472 -175.8136 177.5719 0.2111 -0.2328 178.9627 179.8976 -0.9069 39.0235 -141.6345 -141.1056 38.2365 1.9811 -177.0563 -177.8918 3.0708 -177.6432 2.3963 -0.7122 179.3274 176.8468 -3.0407 -2.5022 177.6104 -177.3813 5.0741 1.9769 -175.5677 -175.0341 0.1844 4.8564 -179.9251 177.5708 0.872 -4.7989 178.5023 1.0185 -179.7647 177.6075 -3.1757 -3.1604 177.6113 -178.1238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2091999999997 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4.456844 5.739016 3.320850 4.001951 6.196251 5.409395 4.705228 6.193863 6.985531 7.070660 5.374337 6.826765 8.218302 9.166534 7.948112 9.075177 1.099273 10.929678 8.651111 11.385521 7.278494 8.149846 5.655068 5.874241 6.035759 8.585416 0.000000 6.531841 2.493499 4.775918 2.140274 4.720599 11.077113 9.043445 11.134988 4.203346 5.204018 2.823383 2.936641 6.403238 4.293078 4.947377 5.304475 7.465402 6.986331 3.930064 7.483651 8.727673 9.829609 8.747833 9.863772 1.102503 11.767113 9.770707 12.120651 6.333319 8.064840 4.433141 4.251094 6.687620 8.984453 1.810944 0.000000 6.451153 2.676841 4.849841 2.137261 4.572162 10.661541 9.182706 10.968222 4.123684 5.141726 2.792930 2.965740 6.270388 4.306799 4.821829 5.280135 7.306417 6.878108 3.951021 7.492619 8.407597 9.519393 8.728233 9.692721 1.103715 11.192825 9.769827 12.064110 6.312354 7.962809 4.011837 4.585370 6.869340 8.546772 1.809258 1.804127 0.000000 7.402623 11.435189 11.615107 9.135860 6.727295 2.131501 5.695622 3.731828 7.890917 8.154205 9.033629 10.136706 5.742472 10.283009 6.700803 9.397541 4.636418 6.210574 12.189385 5.079183 3.489451 2.749192 4.609746 3.494620 10.385410 1.106699 5.719944 4.522366 9.738311 5.952194 12.241972 13.202350 6.083703 3.538961 10.368631 11.264571 10.548737 0.000000 8.261915 12.803535 12.773820 10.597433 8.124481 2.066708 6.434433 3.884582 9.133271 9.217607 10.388541 11.447574 6.802377 11.452686 7.970295 10.429977 5.640496 7.046294 13.487604 6.077905 4.325547 3.333963 5.421466 4.056078 11.917273 1.100785 6.518528 4.082379 10.632235 6.529399 13.591791 14.479881 7.149253 4.295421 11.944172 12.735364 12.129296 1.807260 0.000000 8.273480 12.394539 12.671277 9.886065 7.294658 2.140613 4.933817 2.388853 8.725420 9.066141 9.888739 11.085497 6.385531 11.292763 7.391820 10.390782 5.024422 6.953238 13.251521 5.058601 3.994816 2.728342 4.136048 2.832461 11.161687 1.104416 4.805985 3.050414 10.756439 6.627465 13.419508 14.210857 6.059135 4.404452 11.046189 11.986708 11.477520 1.810603 1.813266 0.000000 8.341832 10.545228 11.653448 7.498491 5.154155 5.658007 2.129421 3.592087 7.479193 8.481831 8.128036 9.532468 5.900536 10.285396 6.017648 9.865099 4.743907 7.148741 11.797973 3.584506 5.153373 4.619619 2.764109 3.462839 8.469781 5.621529 1.107030 4.904816 10.630068 7.466408 12.132480 12.580929 3.683768 6.159230 7.960176 9.212146 9.074228 5.596503 6.663558 4.966483 0.000000 8.870514 11.836568 12.693738 8.888423 6.362181 4.952630 2.137785 2.294147 8.475418 9.273005 9.333792 10.710655 6.493431 11.294488 6.982859 10.685695 5.110736 7.554088 13.008174 4.061595 5.143468 4.191249 2.755240 2.849562 9.989095 4.873862 1.102953 3.416960 11.323002 7.614902 13.374111 13.806336 4.482113 6.148621 9.575637 10.694050 10.600175 5.180796 5.785596 4.019953 1.813936 0.000000 9.222213 11.534224 12.615428 8.529254 6.254431 6.443550 2.060803 3.850424 8.481251 9.428154 9.147675 10.534463 6.845159 11.258446 7.047309 10.804599 5.662685 8.009157 12.807610 4.338575 6.107650 5.444109 3.334920 4.066473 9.497408 6.558326 1.100761 4.763593 11.533424 8.231190 13.262401 13.504967 4.316800 7.183484 8.972327 10.097228 10.236788 6.794952 7.513731 5.782378 1.806240 1.812441 0.000000 8.010111 12.673396 12.720538 10.311576 7.699995 2.516383 4.572135 2.136676 8.862294 9.004616 10.161118 11.302874 6.342674 11.353157 7.585890 10.305973 4.988375 6.663233 13.487573 4.909073 4.104465 2.865391 3.927725 2.703512 11.707233 3.121031 5.019712 1.104962 10.544146 6.090248 13.860635 14.336642 5.870955 4.646868 11.685963 12.333928 12.209609 4.138850 3.407802 2.868725 5.692229 4.343367 5.753667 0.000000 8.180179 12.456534 12.688624 9.971784 7.397573 3.859189 3.527310 2.131747 8.746472 9.036358 9.951048 11.147273 6.347968 11.316960 7.426049 10.367126 4.996963 6.839214 13.382477 4.476382 4.598857 3.539209 3.368646 2.719283 11.324796 4.542225 4.118500 1.105461 10.699502 6.419584 13.868739 14.146804 5.210649 5.409720 11.222994 11.861501 11.968150 5.410606 5.063273 4.072422 5.027449 3.628216 4.598220 1.813649 0.000000 9.429160 13.688308 13.980532 11.089859 8.437753 3.948423 4.424764 2.071268 9.951398 10.289150 11.140240 12.377804 7.508357 12.587891 8.567501 11.644887 6.060430 8.052752 14.629844 5.589729 5.409892 4.078536 4.308314 3.325028 12.405966 4.043982 4.439399 1.100880 11.987391 7.618920 15.021878 15.456667 6.403416 6.125258 12.232456 13.048225 12.972670 4.995962 4.380714 3.300028 5.254867 3.558869 4.952464 1.812366 1.808443 0.000000 0.4278753 0.0724927 0.0649167 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 108522 LenC2= 15917 LenP2D= 48797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.13D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 293 293 293 293 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1372.48406981668 -1371.86687194226 0.617197874418 -1372.58108502599 -0.714213083729 -1372.83740101404 -0.256315988051 -1372.84898923745 -0.011588223410 -1372.85549889159 -0.006509654135 -1372.85628739884 -0.000788507256 -1372.85637795743 -0.000090558585 -1372.85639378181 -0.000015824384 -1372.85641125234 -0.000017470524 -1372.85643022183 -0.000018969490 -1372.85643581734 -0.000005595509 -1372.85653477386 -0.000098956520 -1372.85655013045 -0.000015356595 -1372.85654677864 0.000003351815 -1372.85655059598 -0.000003817348 -1372.85655072747 -0.000000131489 -1372.85655073050 -0.000000003030 -1372.85655073073 -0.000000000231 -1372.85655073072 0.000000000017 -1372.85655073075 -0.000000000030 -1372.85655073 21 1.369135096884e+03 -8.372860558835e+03 3.050964634378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23764471e+00 -1.39343999e-01 5.14593688e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001369755 0.011381966 0.004523151 -0.015284585 -0.015288733 -0.006783717 -0.015171420 0.007824464 0.002697772 0.017684376 -0.003191048 -0.020551837 0.030472705 -0.058841001 -0.021208137 0.020345051 0.015061254 0.030517682 0.020017235 0.031941941 -0.011696433 0.019241768 -0.032593883 -0.013037066 0.029568553 0.007765525 0.001765049 -0.022688095 -0.008027372 -0.005170348 -0.014444264 -0.000578792 0.001388900 0.035352157 -0.003996286 -0.000183675 -0.013554582 -0.012761032 -0.006883362 0.037514090 0.027644892 0.012741470 -0.006582515 0.035519934 0.014838427 -0.004309633 0.018004451 0.007404976 -0.006684191 0.001525644 0.001602507 0.011109226 0.028006042 0.011414358 -0.073274492 -0.015650065 -0.008659600 -0.007081883 0.002695100 -0.007025799 -0.006896726 -0.002835287 0.006857082 -0.018657773 0.001280808 -0.005139821 -0.018620806 -0.002653878 0.004699716 0.000952314 0.005678919 0.002197174 -0.007123151 -0.019334237 0.005021945 0.002955604 -0.016300924 0.000144586 0.002842598 -0.011864649 -0.011487689 0.011035370 0.013621684 0.005335392 0.000022413 0.004900786 0.001916838 0.004897640 0.004793677 0.002169443 -0.002551140 -0.002703443 0.005883879 -0.001961791 0.002061735 -0.006172493 -0.001347374 0.001576274 -0.004195564 -0.001254917 -0.001704670 0.004131136 0.005787850 -0.002236782 -0.002401643 -0.009065196 -0.001708351 0.000480538 -0.001581645 0.001312259 0.006991048 -0.008154541 -0.005646278 -0.000957564 0.002918309 0.001398609 0.004960511 0.002959469 -0.004551023 -0.007143801 -0.008130561 -0.004790627 -0.003075732 0.003020313 -0.008171217 0.001962057 0.002819815 0.004419459 -0.002620910 -0.001144752 0.003129552 0.008387362 -0.001262566 0.008039405 -0.003956303 0.003941986 -0.004154804 -0.001681500 0.073274492 0.014520545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1372.90941453897 -1372.90945497271 -0.000040433735 -1372.90945486383 0.000000108877 -1372.90945523098 -0.000000367151 -1372.90945533262 -0.000000101636 -1372.90945535977 -0.000000027152 -1372.90945536059 -0.000000000819 -1372.90945536068 -0.000000000091 -1372.90945536061 0.000000000064 -1372.90945536 9 1.366712576124e+03 -8.264844303972e+03 2.998795543291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.842412 -18.828235 -18.825097 -18.802121 -18.781712 -18.778042 -18.769648 -18.728186 -10.031872 -9.997257 -9.996129 -9.993310 -9.983094 -9.982378 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0.089897 0.091179 0.104447 0.104937 0.113789 0.118867 0.124243 0.127038 0.128402 0.137605 0.149601 0.157681 0.159479 0.162911 0.164256 0.165377 0.172821 0.176116 0.176396 0.177530 0.183059 0.186570 0.189112 0.191504 0.196858 0.204529 0.210920 0.212006 0.215571 0.217831 0.223784 0.229181 0.232063 0.234974 0.239416 0.240459 0.244040 0.250599 0.258724 0.262205 0.267426 0.270169 0.274254 0.276777 0.285052 0.289513 0.292332 0.297908 0.303328 0.307680 0.310298 0.316240 0.317802 0.324439 0.329962 0.333858 0.337181 0.345705 0.349256 0.353258 0.356480 0.365381 0.379436 0.382981 0.391474 0.394072 0.397679 0.400170 0.411545 0.413282 0.414076 0.421029 0.424773 0.429334 0.441000 0.448416 0.450608 0.462564 0.475949 0.484651 0.492884 0.501621 0.516967 0.523087 0.529461 0.537079 0.550889 0.554127 0.556706 0.572302 0.582050 0.584259 0.599535 0.604998 0.612733 0.615016 0.624851 0.645678 0.653749 0.668586 0.702369 0.722629 0.730280 0.742166 0.750947 0.773436 0.779475 0.791877 0.793692 0.794549 0.806250 0.815144 0.825291 0.831568 0.842538 0.847576 0.852803 0.857319 0.869991 0.882422 0.888805 0.895939 0.903052 0.909571 0.913853 0.936122 0.943170 0.949723 0.963688 0.966041 0.967336 0.983785 1.002463 1.014115 1.041560 1.050052 1.059802 1.064822 1.066773 1.075805 1.083485 1.092382 1.095506 1.104582 1.120512 1.127101 1.128765 1.131504 1.145072 1.146217 1.156679 1.170484 1.175774 1.177223 1.189223 1.198151 1.202143 1.212002 1.221783 1.245557 1.299388 1.328583 1.347644 1.374822 1.424717 1.678314 1.714751 1.726537 1.754410 1.758283 1.785056 1.801094 1.809372 22.239258 22.390993 22.446398 22.482918 22.514119 22.521077 22.536297 22.538186 22.541715 22.555706 22.591027 22.597899 22.627867 22.660574 22.677905 22.704032 22.717563 22.724096 22.768184 22.803754 41.488464 41.531822 41.540193 41.546413 41.559905 41.565912 41.579036 41.591674 29.114706 29.116055 29.116452 29.115710 29.117587 29.117557 29.117358 29.116767 15.959399 15.955706 15.955084 15.953457 15.955385 15.952712 15.954477 15.955306 15.954972 15.955179 15.957969 15.958492 15.952989 15.958518 15.958473 15.952455 15.952994 15.954306 15.952942 15.952809 2.300034 2.572423 2.539074 2.410183 2.823094 2.541267 2.640147 2.603172 1.655988 1.608069 1.745911 1.820843 1.782705 1.716530 1.753215 1.737087 1.713938 1.653377 1.684584 1.649739 1.778888 1.895632 1.739516 1.745846 1.668001 1.905014 1.513239 1.439661 1.380026 1.591804 1.730649 1.766995 1.537127 1.575566 1.640853 1.596599 1.451550 1.476880 1.294782 1.532008 1.441186 1.201898 1.236139 1.369253 1.449132 1.282706 1.382284 1.251474 1.322050 1.926846 2.137062 1.835568 1.702368 2.073092 1.412620 1.406038 2.139652 2.095528 1.768652 1.941103 1.776350 1.929185 1.982879 1.757309 2.067036 2.034831 2.013759 2.142667 1.829734 1.897638 2.006707 1.903617 2.392093 2.039531 1.638398 1.862365 1.648301 1.759306 2.189227 2.378122 2.044260 2.044134 2.340270 2.027454 2.027950 2.140933 2.017771 1.416725 1.758349 1.293216 1.426674 1.564074 1.949475 1.561113 1.695642 1.413487 1.379622 1.482417 1.913838 1.206179 1.424276 1.713156 2.075447 1.456726 1.237471 1.399910 1.946451 1.848366 2.147533 1.370833 1.378955 1.631495 2.172577 1.856891 1.677791 1.232128 2.184593 1.443697 1.852923 1.686514 1.474222 1.407548 1.179744 1.371761 1.333711 1.500118 1.525076 1.480057 1.707367 1.538396 1.493730 1.787813 1.958234 1.489377 1.592445 2.016752 2.089355 1.896202 1.810183 2.149145 1.626732 1.605761 1.722838 2.056152 1.701674 1.794476 1.803616 1.679394 1.975392 2.531713 1.854134 2.269792 1.679801 2.264502 2.545685 1.876498 1.872720 1.941121 1.958897 1.814649 2.119885 1.912981 1.971673 2.161693 2.052305 2.194089 1.989177 1.738480 1.680593 2.231300 2.000094 2.421107 2.459104 2.092897 1.848330 2.029388 2.045032 2.677984 2.872178 2.237312 3.103008 2.233097 3.249280 1.930459 2.536665 2.258686 2.332074 2.246892 2.515895 2.559331 2.512762 2.462117 2.505075 2.483894 2.606417 2.484422 2.529273 2.542408 2.467320 2.603163 2.627443 2.708274 2.672022 2.642138 2.688468 2.757295 2.978094 2.884587 2.731953 2.693570 2.761374 3.036354 2.693646 2.813266 2.800015 2.765948 2.754176 2.655055 2.689163 2.815903 2.718264 2.920501 2.740616 2.735701 2.667073 2.768060 2.639965 2.753017 2.739380 2.779292 2.882093 2.779007 2.819097 2.948953 2.763517 2.900538 2.781668 2.957396 2.733208 2.851038 2.774769 2.870106 2.914283 2.893779 2.837988 3.039592 3.051036 2.897463 2.815397 3.141972 3.023775 2.947880 5.247248 5.368285 5.307857 5.434274 5.504728 5.456084 5.442193 5.434687 57.408682 57.405808 57.392584 57.403029 57.393054 57.391977 57.392623 57.392235 57.407428 57.408264 57.408504 57.410580 57.409464 57.402536 57.398389 57.391534 57.399906 57.393454 57.383767 57.383441 105.845991 105.840699 105.842291 105.843206 105.839155 105.840596 105.841273 105.842114 1.366712576124D+03 PT22713.200S Wed Sep 6 09:56:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.201109 -0.214000 -0.205633 -0.228639 -0.158487 -0.276587 -0.276574 -0.260105 0.053889 0.301526 0.185756 -0.035414 0.118524 0.224802 0.011569 -0.548572 0.440631 -0.326862 -0.258237 -0.555703 -0.558663 0.287621 0.287645 -0.021275 -0.532474 -0.530340 -0.530656 -0.533175 0.284443 0.281021 0.241065 0.244860 0.265904 0.264803 0.252150 0.240001 0.208794 0.218924 0.229495 0.234841 0.220886 0.234262 0.229550 0.231048 0.231386 0.227109 0.00000 -18.77804 -18.76965 -18.72819 -10.03187 -9.99726 -9.99613 -9.99331 -9.98309 -9.98238 -9.97899 -9.95760 -9.95585 -9.95557 -9.94896 -9.93912 -9.93790 -9.93674 -9.92711 -9.92656 -9.92634 -9.92011 -9.90119 -9.89371 -1.04585 -1.02870 -0.98371 -0.96439 -0.95897 -0.94624 -0.93557 -0.92592 -0.80775 -0.77969 -0.74211 -0.72489 -0.71095 -0.68054 -0.67410 -0.65571 -0.64251 -0.63779 -0.61875 -0.61042 -0.60005 -0.58507 -0.55438 -0.54165 -0.53522 -0.51843 -0.50408 -0.48463 -0.47632 -0.46718 -0.46474 -0.45153 -0.44784 -0.44605 -0.43019 -0.42681 -0.42037 -0.41653 -0.41152 -0.40981 -0.40812 -0.39817 -0.38826 -0.38694 -0.38112 -0.37915 -0.37574 -0.36788 -0.36550 -0.35791 -0.35170 -0.34761 -0.34466 -0.33958 -0.33203 -0.32844 -0.32043 -0.31186 -0.30497 -0.29884 -0.29234 -0.28767 -0.28316 -0.27305 -0.24872 -0.23810 -0.22116 -0.21702 -0.21257 -0.19874 -0.19195 -0.18616 -0.18046 -0.08388 -0.06471 -0.03821 -0.02708 -0.02373 0.00442 0.02001 0.02612 0.04242 0.04698 0.05638 0.05809 0.06387 0.06892 0.08990 0.09118 0.10445 0.10494 0.11379 0.11887 0.12424 0.12704 0.12840 0.13760 0.14960 0.15768 0.15948 0.16291 0.16426 0.16538 0.17282 0.17612 0.17640 0.17753 0.18306 0.18657 0.18911 0.19150 0.19686 0.20453 0.21092 0.21201 0.21557 0.21783 0.22378 0.22918 0.23206 0.23497 0.23942 0.24046 0.24404 0.25060 0.25872 0.26220 0.26743 0.27017 0.27425 0.27678 0.28505 0.28951 0.29233 0.29791 0.30333 0.30768 0.31030 0.31624 0.31780 0.32444 0.32996 0.33386 0.33718 0.34570 0.34926 0.35326 0.35648 0.36538 0.37944 0.38298 0.39147 0.39407 0.39768 0.40017 0.41155 0.41328 0.41408 0.42103 0.42477 0.42933 0.44100 0.44842 0.45061 0.46256 0.47595 0.48465 0.49288 0.50162 0.51697 0.52309 0.52946 0.53708 0.55089 0.55413 0.55671 0.57230 0.58205 0.58426 0.59954 0.60500 0.61273 0.61502 0.62485 0.64568 0.65375 0.66859 0.70237 0.72263 0.73028 0.74217 0.75095 0.77344 0.77948 0.79188 0.79369 0.79455 0.80625 0.81514 0.82529 0.83157 0.84254 0.84758 0.85280 0.85732 0.86999 0.88242 0.88881 0.89594 0.90305 0.90957 0.91385 0.93612 0.94317 0.94972 0.96369 0.96604 0.96734 0.98378 1.00246 1.01411 1.04156 1.05005 1.05980 1.06482 1.06677 1.07581 1.08349 1.09238 1.09551 1.10458 1.12051 1.12710 1.12876 1.13150 1.14507 1.14622 1.15668 1.17048 1.17577 1.17722 1.18922 1.19815 1.20214 1.21200 1.22178 1.24556 1.29939 1.32858 1.34764 1.37482 1.42472 1.67831 1.71475 1.72654 1.75441 1.75828 1.78506 1.80109 1.80937 22.23926 22.39099 22.44640 22.48292 22.51412 22.52108 22.53630 22.53819 22.54171 22.55571 22.59103 22.59790 22.62787 22.66057 22.67790 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0.20719 0.21010 1.17433 0.81387 0.74900 0.46350 0.88781 0.79730 0.92279 -0.13278 0.22784 -0.34827 1.17444 0.81391 0.76848 0.52452 0.75819 0.90520 0.88185 0.15112 0.17297 0.18250 1.17461 0.81397 0.77728 0.61542 0.85377 0.81561 0.82470 0.07382 0.12128 0.12931 1.17434 0.81391 0.74960 0.59491 0.91372 0.77455 0.93848 0.16006 0.22650 0.18386 1.17432 0.81393 0.74386 0.59608 0.90268 0.79794 0.93429 0.17803 0.25882 0.20242 1.17441 0.81387 0.76359 0.35001 0.88935 0.83499 0.81668 -0.09001 0.21050 -0.04151 1.17443 0.81385 0.76474 0.36345 0.93597 0.82407 0.77677 -0.10285 0.22188 -0.01522 1.17436 0.81387 0.75618 0.38226 0.76014 0.86096 0.93207 -0.01151 0.22721 0.08946 1.17437 0.81427 0.75240 0.68831 0.83346 0.87529 0.92197 0.12255 0.15089 0.17549 1.17438 0.81431 0.74679 0.69522 0.88592 0.77724 0.96261 0.16756 0.11153 0.19208 1.17438 0.81431 0.74767 0.69298 0.88674 0.77705 0.96257 0.15858 0.11116 0.19963 1.17438 0.81429 0.74697 0.69644 0.88948 0.75699 0.97636 0.16929 0.10367 0.19670 0.50523 0.20701 0.51240 0.20667 0.51362 0.25351 0.51412 0.23931 0.50726 0.19501 0.51225 0.22460 0.51239 0.24146 0.51160 0.24866 0.51214 0.26043 0.51269 0.26523 0.51421 0.25873 0.50929 0.23722 0.51261 0.26844 0.50857 0.23483 0.51435 0.25872 0.50989 0.23842 0.51220 0.25442 0.51438 0.25988 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.229678 -0.279228 -0.254226 -0.209967 -0.202826 -0.307582 -0.288215 -0.308065 0.129955 0.271072 0.115202 -0.040526 0.165094 0.268222 0.054467 -0.551075 0.444612 -0.333179 -0.199786 -0.529930 -0.602369 0.278123 0.242927 0.015002 -0.508996 -0.527636 -0.525073 -0.524566 0.287757 0.280930 0.232866 0.246567 0.297725 0.263158 0.246148 0.239742 0.227425 0.222084 0.227060 0.253499 0.218952 0.256601 0.226930 0.251684 0.233383 0.225732 0.00000 -9.13550348e-01 -4.06705339e-01 6.50882724e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3220 -1.0337 1.6544 3.0327 -105.4106 -156.7574 -159.6075 6.7581 5.2193 1.1033 35.1813 -16.1656 -19.0157 6.7581 5.2193 1.1033 -97.9231 23.5316 -27.1704 1.7435 -68.8383 -17.9742 3.4153 -15.6059 -17.0295 -7.0773 -13569.2963 -1107.0039 -2089.4903 425.5103 173.4293 49.7696 -381.6665 80.1597 -380.8403 -2877.2957 -3040.3326 -484.8720 -180.1754 25.0752 -76.7801 0 -1372.9094554 8.465E-9 1.292E-5 26.1564043,-12.0187084,-14.1376959,5.0244798,3.8804567,0.8202565 C01 [X(C20H18O8)] -0.9135503 -0.4067053 0.6508827 @ -0.000016712 -0.000011666 0.000012574 0.000018889 0.000003336 0.000002466 0.000003980 -0.000008625 -0.000012282 0.000036903 -0.000008909 0.000007767 -0.000008818 0.000017784 0.000022546 0.000000952 -0.000006014 0.000005994 0.000014119 0.000011506 0.000036361 -0.000002429 -0.000015612 0.000012601 -0.000024535 0.000004107 0.000002590 0.000003091 0.000012363 -0.000002362 0.000006374 0.000012784 0.000009093 -0.000021248 -0.000010915 -0.000024388 0.000035882 0.000005430 -0.000014007 -0.000011144 0.000015956 0.000012143 0.000015594 -0.000035435 -0.000018097 0.000002946 0.000000678 -0.000008145 -0.000023416 0.000012969 0.000029075 0.000006224 0.000001095 -0.000017022 0.000006131 0.000006912 0.000012508 0.000006818 -0.000008036 -0.000010598 -0.000006834 -0.000001389 -0.000024242 -0.000007586 0.000000100 0.000006170 -0.000004561 -0.000013012 -0.000048937 0.000016823 0.000014568 0.000003915 -0.000047673 -0.000007521 -0.000022768 -0.000018054 0.000006771 -0.000013042 -0.000016317 -0.000006643 0.000002235 -0.000002548 0.000008844 -0.000000739 -0.000001936 0.000003449 -0.000001985 -0.000005562 0.000004183 0.000004691 -0.000001845 0.000000220 -0.000002086 -0.000001046 0.000000690 -0.000004827 -0.000004250 -0.000002387 0.000001422 0.000013325 -0.000003331 0.000008457 0.000005472 -0.000000335 0.000002241 0.000005288 -0.000002280 0.000000897 0.000007736 -0.000002661 0.000006780 -0.000003954 0.000007359 0.000013547 0.000009886 0.000002322 0.000001514 0.000004632 0.000004495 0.000002007 0.000003020 -0.000003606 0.000004997 0.000006202 0.000000635 0.000003214 -0.000000256 -0.000006169 0.000000578 0.000001050 -0.000003168 0.000002147 -0.000001298 -0.000000135 -0.000002048 0.000000686 -0.000000707 -0.000002955 368.2091999999997 AuxInfo=1/0/N:26,27,28,25,21,20,16,18,19,17,13,10,22,23,14,9,15,24,12,11,5,6,7,8,4,1,3,2/E:(1,2)(5,6)(13,14)(22,23)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:46OOOOO1OOOC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s4s9;s2s11;;s3s12;s5s9s13;s10s14;s13;s1s13;s2s3;s17;s17;s6s21;s7s20;s8s22s23;s4;s6;s7;s8;s16;s18;s19;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000170569 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H18O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 368.2091999999997 0 1 AuxInfo=1/0/N:26,27,28,25,21,20,16,18,19,17,13,10,22,23,14,9,15,24,12,11,5,6,7,8,4,1,3,2/E:(1,2)(5,6)(13,14)(22,23)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:46OOOOO1OOOC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s4s9;s2s11;;s3s12;s5s9s13;s10s14;s13;s1s13;s2s3;s17;s17;s6s21;s7s20;s8s22s23;s4;s6;s7;s8;s16;s18;s19;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9256.inp" -scrdir="/scratch/" chk=000170569-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000170569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000030 0.051344 0.011838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.977853e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2526.4267415353 316 744 316 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2091999999997 AuxInfo=1/0/N:26,27,28,25,21,20,16,18,19,17,13,10,22,23,14,9,15,24,12,11,5,6,7,8,4,1,3,2/E:(1,2)(5,6)(13,14)(22,23)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:46OOOOO1OOOC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s4s9;s2s11;;s3s12;s5s9s13;s10s14;s13;s1s13;s2s3;s17;s17;s6s21;s7s20;s8s22s23;s4;s6;s7;s8;s16;s18;s19;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.569256 0.000000 4.852537 2.383608 0.000000 4.891072 3.103875 4.797560 0.000000 4.179340 5.487918 6.513933 2.668039 0.000000 6.489269 11.156083 11.123705 8.957314 6.447703 0.000000 7.263397 10.142740 10.956755 7.288844 4.810394 4.952179 0.000000 7.883807 11.815493 12.247293 9.145378 6.479551 2.895156 2.883483 0.000000 2.472483 3.823961 4.221404 2.420623 2.443934 7.384535 6.799348 8.127143 0.000000 1.405555 4.172965 3.716954 3.711060 3.710548 7.465134 7.595385 8.599185 1.429167 0.000000 3.773166 2.559640 3.656928 1.380207 2.991058 8.697193 7.663043 9.256285 1.454666 2.467020 0.000000 4.163176 1.435029 2.321377 2.479556 4.386956 9.771906 9.012798 10.532383 2.442247 2.759378 1.407459 0.000000 2.442339 6.352900 6.496429 4.380709 2.412212 4.936997 4.934704 5.758585 2.529403 2.849436 3.896055 4.965157 0.000000 3.612898 2.323604 1.411244 3.762126 5.169148 9.772966 9.575201 10.839881 2.823795 2.364188 2.468458 1.413492 5.094453 0.000000 2.908373 5.135243 5.717207 2.891960 1.271600 6.200739 5.356202 6.695601 1.495919 2.531432 2.587343 3.838358 1.498519 4.317675 0.000000 2.358850 3.650803 2.498112 4.297454 4.956694 8.730014 8.985653 9.990606 2.523027 1.414674 2.918866 2.462868 4.255805 1.388125 3.865895 0.000000 3.775978 7.707351 7.978388 5.402100 2.931114 3.732999 3.716808 4.271772 3.919500 4.335709 5.181270 6.357762 1.488568 6.572913 2.604247 5.737441 0.000000 1.387333 6.460658 6.093246 5.106616 3.638671 5.194559 6.018323 6.498485 2.825127 2.407432 4.277476 5.027628 1.372550 4.768526 2.485283 3.645673 2.463513 0.000000 5.898417 1.479835 1.486531 4.482342 6.667105 11.873689 11.310609 12.800891 4.681266 4.601681 3.682282 2.302962 7.154664 2.295149 6.120072 3.649603 8.587963 7.002325 0.000000 4.904961 8.156477 8.738440 5.524711 2.921298 4.237628 2.405366 3.750314 4.563731 5.256206 5.613404 6.909807 2.533450 7.336183 3.118086 6.663108 1.418004 3.676157 9.202791 0.000000 4.315092 8.779647 8.830538 6.625198 4.199828 2.420596 4.230023 3.759230 4.983240 5.148188 6.308232 7.394363 2.518829 7.452451 3.806292 6.478093 1.421224 2.967612 9.539028 2.444163 0.000000 5.695657 10.073411 10.219249 7.732151 5.158035 1.416139 3.757438 2.475152 6.287012 6.533937 7.559850 8.711324 3.814565 8.833075 5.001175 7.875951 2.457459 4.330884 10.892772 2.822281 1.407656 0.000000 6.157615 9.539796 10.143868 6.817874 4.188816 3.758476 1.407560 2.458322 5.964442 6.623164 6.995306 8.308562 3.828110 8.739370 4.504362 8.032532 2.459485 4.846761 10.604276 1.411625 2.825234 2.449340 0.000000 6.501261 10.437651 10.832155 7.842003 5.180246 2.474548 2.480034 1.416326 6.722735 7.185771 7.880724 9.137424 4.343382 9.424993 5.306563 8.579829 2.855923 5.121342 11.398054 2.459903 2.458725 1.422818 1.423560 0.000000 6.222945 2.846289 5.045806 1.478316 4.011100 10.345866 8.462626 10.438779 3.790238 4.942819 2.476625 2.946715 5.853062 4.359757 4.362157 5.235961 6.839896 6.550508 4.292513 6.878466 8.051258 9.123332 8.112350 9.178177 0.000000 7.628593 11.960426 12.072851 9.636017 7.121422 1.481697 5.439320 3.078238 8.287120 8.492802 9.504634 10.622563 5.958589 10.722089 7.054349 9.762207 4.726054 6.363395 12.720535 5.069887 3.504881 2.442449 4.407870 3.093075 10.944025 0.000000 8.452716 11.038595 12.017261 8.050603 5.621495 5.434605 1.479623 2.997569 7.823027 8.721173 8.581064 9.970658 6.044635 10.635681 6.349030 10.119692 4.784576 7.200377 12.262146 3.554462 5.120827 4.430915 2.454946 3.091152 9.102841 5.529065 0.000000 8.340069 12.674516 12.909850 10.149551 7.510531 3.171678 3.798075 1.484065 8.916618 9.214493 10.135940 11.348261 6.456129 11.522294 7.560732 10.562452 5.030426 6.967162 13.587579 4.638388 4.395507 3.125594 3.452406 2.424798 11.499285 3.601327 4.123174 0.000000 2.564553 4.511262 2.840747 5.386494 5.885002 8.966832 9.640782 10.440197 3.501034 2.187431 4.008480 3.466672 4.835987 2.190527 4.718526 1.089852 6.268728 3.951050 4.215425 7.299831 6.844955 8.237894 8.622857 9.049115 6.307659 10.055775 10.821826 10.895472 0.000000 2.044863 7.468261 6.897084 6.195122 4.586284 4.685126 6.192896 6.263325 3.907946 3.329562 5.356071 6.037968 2.188961 5.640486 3.512885 4.402656 2.746190 1.091742 7.914217 4.006224 2.788529 4.033801 4.956025 4.972789 7.641680 5.968669 7.396114 6.532176 4.478592 0.000000 6.320655 2.124872 2.118580 4.891247 7.044675 12.094756 11.789654 13.149655 5.134661 5.061140 4.155673 2.876626 7.554895 2.871914 6.529355 4.127873 8.964172 7.410171 1.107619 9.645736 9.825908 11.178815 11.026590 11.751250 4.610268 12.851287 12.665221 13.992991 4.639824 8.312589 0.000000 6.732847 2.111487 2.118093 5.191182 7.483189 12.816123 12.041451 13.654391 5.543888 5.457746 4.502057 3.157176 8.021242 3.142353 6.973345 4.455934 9.453852 7.857022 1.099213 10.000538 10.456171 11.802924 11.405246 12.256632 4.837496 13.702450 13.019609 14.410687 4.926495 8.752005 1.844462 0.000000 5.040790 7.589024 8.380494 4.857468 2.420464 5.328255 2.588469 4.610857 4.252282 5.136215 5.106180 6.436352 2.773629 7.008094 2.865126 6.499428 2.189369 3.999981 8.731164 1.090811 3.442800 3.912634 2.154475 3.435668 6.147813 6.124396 3.735746 5.497955 7.237727 4.527668 9.238790 9.462167 0.000000 3.977705 8.744394 8.557452 6.887561 4.699688 2.601680 5.324091 4.622663 5.027501 4.946477 6.393681 7.337741 2.759203 7.230023 4.090992 6.166033 2.200351 2.774345 9.356071 3.448128 1.094567 2.149598 3.918422 3.434388 8.306109 3.665739 6.178051 5.135738 6.407334 2.420454 9.571189 10.308559 4.368603 0.000000 6.929073 3.931936 6.141922 2.041697 4.059212 10.426018 8.150680 10.255583 4.456843 5.739016 3.320850 4.001951 6.196251 5.409395 4.705227 6.193863 6.985531 7.070660 5.374337 6.826765 8.218302 9.166534 7.948112 9.075176 1.099273 10.929677 8.651111 11.385521 7.278494 8.149846 5.655068 5.874242 6.035758 8.585415 0.000000 6.531842 2.493499 4.775918 2.140274 4.720599 11.077114 9.043445 11.134988 4.203346 5.204018 2.823384 2.936641 6.403238 4.293079 4.947378 5.304476 7.465402 6.986331 3.930064 7.483652 8.727673 9.829609 8.747833 9.863773 1.102503 11.767113 9.770708 12.120652 6.333319 8.064841 4.433142 4.251094 6.687620 8.984453 1.810944 0.000000 6.451152 2.676841 4.849841 2.137261 4.572162 10.661541 9.182706 10.968223 4.123684 5.141726 2.792930 2.965740 6.270387 4.306799 4.821828 5.280135 7.306417 6.878108 3.951021 7.492619 8.407597 9.519393 8.728232 9.692721 1.103715 11.192824 9.769827 12.064110 6.312354 7.962809 4.011837 4.585370 6.869340 8.546772 1.809258 1.804127 0.000000 7.402622 11.435188 11.615107 9.135860 6.727295 2.131501 5.695622 3.731828 7.890917 8.154204 9.033628 10.136705 5.742471 10.283009 6.700802 9.397541 4.636418 6.210574 12.189384 5.079183 3.489451 2.749192 4.609746 3.494621 10.385409 1.106699 5.719944 4.522366 9.738311 5.952193 12.241971 13.202350 6.083703 3.538961 10.368630 11.264571 10.548736 0.000000 8.261915 12.803535 12.773820 10.597433 8.124481 2.066708 6.434433 3.884582 9.133272 9.217607 10.388541 11.447574 6.802377 11.452687 7.970295 10.429977 5.640496 7.046294 13.487604 6.077906 4.325548 3.333963 5.421467 4.056079 11.917273 1.100786 6.518528 4.082379 10.632235 6.529399 13.591791 14.479882 7.149253 4.295422 11.944171 12.735364 12.129297 1.807261 0.000000 8.273480 12.394539 12.671277 9.886065 7.294658 2.140612 4.933817 2.388852 8.725421 9.066142 9.888739 11.085497 6.385531 11.292764 7.391820 10.390782 5.024422 6.953239 13.251521 5.058601 3.994817 2.728342 4.136048 2.832461 11.161687 1.104416 4.805984 3.050414 10.756440 6.627464 13.419508 14.210857 6.059135 4.404452 11.046189 11.986708 11.477520 1.810604 1.813267 0.000000 8.341831 10.545228 11.653448 7.498492 5.154155 5.658007 2.129422 3.592086 7.479193 8.481831 8.128036 9.532468 5.900536 10.285396 6.017648 9.865099 4.743906 7.148741 11.797973 3.584506 5.153374 4.619619 2.764109 3.462839 8.469781 5.621529 1.107031 4.904816 10.630069 7.466407 12.132481 12.580929 3.683768 6.159230 7.960175 9.212147 9.074228 5.596502 6.663558 4.966482 0.000000 8.870514 11.836568 12.693738 8.888423 6.362181 4.952630 2.137785 2.294147 8.475418 9.273005 9.333792 10.710654 6.493431 11.294488 6.982858 10.685694 5.110735 7.554087 13.008173 4.061595 5.143468 4.191249 2.755240 2.849561 9.989095 4.873862 1.102952 3.416960 11.323002 7.614901 13.374111 13.806336 4.482112 6.148621 9.575636 10.694050 10.600174 5.180796 5.785596 4.019953 1.813936 0.000000 9.222213 11.534224 12.615428 8.529254 6.254431 6.443549 2.060803 3.850424 8.481252 9.428154 9.147675 10.534463 6.845159 11.258446 7.047309 10.804598 5.662684 8.009156 12.807609 4.338574 6.107650 5.444108 3.334920 4.066472 9.497408 6.558326 1.100761 4.763593 11.533424 8.231190 13.262402 13.504968 4.316801 7.183484 8.972327 10.097228 10.236788 6.794952 7.513730 5.782377 1.806240 1.812441 0.000000 8.010111 12.673396 12.720538 10.311576 7.699995 2.516383 4.572135 2.136675 8.862295 9.004617 10.161117 11.302874 6.342674 11.353157 7.585890 10.305973 4.988375 6.663233 13.487573 4.909073 4.104466 2.865390 3.927725 2.703512 11.707233 3.121031 5.019711 1.104962 10.544146 6.090248 13.860635 14.336642 5.870955 4.646868 11.685963 12.333928 12.209609 4.138850 3.407802 2.868724 5.692228 4.343367 5.753666 0.000000 8.180179 12.456534 12.688624 9.971784 7.397573 3.859189 3.527310 2.131747 8.746473 9.036358 9.951048 11.147273 6.347969 11.316960 7.426049 10.367126 4.996963 6.839214 13.382477 4.476382 4.598858 3.539209 3.368646 2.719283 11.324796 4.542225 4.118500 1.105462 10.699502 6.419584 13.868739 14.146805 5.210650 5.409721 11.222994 11.861502 11.968150 5.410607 5.063273 4.072422 5.027449 3.628216 4.598219 1.813649 0.000000 9.429160 13.688308 13.980533 11.089859 8.437753 3.948423 4.424764 2.071267 9.951398 10.289150 11.140240 12.377804 7.508357 12.587891 8.567501 11.644886 6.060429 8.052752 14.629844 5.589728 5.409893 4.078536 4.308314 3.325028 12.405966 4.043982 4.439398 1.100881 11.987392 7.618920 15.021878 15.456668 6.403417 6.125258 12.232455 13.048225 12.972669 4.995962 4.380714 3.300028 5.254866 3.558868 4.952464 1.812366 1.808443 0.000000 C20H18O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2091999999997 AuxInfo=1/0/N:26,27,28,25,21,20,16,18,19,17,13,10,22,23,14,9,15,24,12,11,5,6,7,8,4,1,3,2/E:(1,2)(5,6)(13,14)(22,23)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:46OOOOO1OOOC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s4s9;s2s11;;s3s12;s5s9s13;s10s14;s13;s1s13;s2s3;s17;s17;s6s21;s7s20;s8s22s23;s4;s6;s7;s8;s16;s18;s19;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4278753 0.0724927 0.0649167 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 108522 LenC2= 15917 LenP2D= 48797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.13D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 293 293 293 293 293 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1372.55882175791 -1371.85705268267 0.701769075237 -1372.61691507121 -0.759862388536 -1372.88416797854 -0.267252907327 -1372.89641810534 -0.012250126804 -1372.90807929474 -0.011661189394 -1372.90918060277 -0.001101308032 -1372.90929904581 -0.000118443043 -1372.90933830953 -0.000039263718 -1372.90937341697 -0.000035107439 -1372.90941388059 -0.000040463622 -1372.90942269174 -0.000008811150 -1372.90946835778 -0.000045666040 -1372.90947745463 -0.000009096846 -1372.90947223495 0.000005219672 -1372.90947891075 -0.000006675798 -1372.90947912795 -0.000000217195 -1372.90947913950 -0.000000011556 -1372.90947914004 -0.000000000541 -1372.90947914006 -0.000000000012 -1372.90947914008 -0.000000000026 -1372.90947914 21 1.366712366510e+03 -8.264843755466e+03 2.998795168281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 939524096 MDV= 939318387 LenX= 939318387 LenY= 939218090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 8.67D+02 1.50D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 4.43D+02 2.67D+00. 138 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 2.57D+00 9.08D-02. 138 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 2.04D-03 3.74D-03. 112 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 6.56D-07 5.67D-05. 21 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 6.96D-11 4.19D-07. 3 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 1.07D-14 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 688 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.675 -10.155 255.180 -1.579 5.201 140.677 672.129 -64.219 606.105 -18.974 37.231 239.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7256.900S Wed Sep 6 10:26:43 2017 -18.84241 -18.82824 -18.82510 -18.80213 -18.78173 -18.77805 -18.76965 -18.72819 -10.03187 -9.99726 -9.99614 -9.99332 -9.98310 -9.98239 -9.97899 -9.95759 -9.95585 -9.95557 -9.94897 -9.93912 -9.93791 -9.93674 -9.92711 -9.92656 -9.92635 -9.92011 -9.90119 -9.89370 -1.04585 -1.02870 -0.98371 -0.96439 -0.95897 -0.94625 -0.93557 -0.92592 -0.80775 -0.77969 -0.74211 -0.72489 -0.71095 -0.68054 -0.67410 -0.65571 -0.64251 -0.63779 -0.61875 -0.61041 -0.60005 -0.58507 -0.55438 -0.54165 -0.53522 -0.51844 -0.50409 -0.48463 -0.47632 -0.46718 -0.46475 -0.45153 -0.44784 -0.44606 -0.43019 -0.42682 -0.42038 -0.41653 -0.41152 -0.40981 -0.40812 -0.39817 -0.38826 -0.38694 -0.38112 -0.37915 -0.37574 -0.36788 -0.36550 -0.35791 -0.35170 -0.34761 -0.34466 -0.33958 -0.33203 -0.32843 -0.32043 -0.31186 -0.30497 -0.29884 -0.29234 -0.28768 -0.28316 -0.27305 -0.24872 -0.23810 -0.22116 -0.21703 -0.21257 -0.19874 -0.19195 -0.18617 -0.18046 -0.08388 -0.06472 -0.03823 -0.02708 -0.02373 0.00442 0.02001 0.02612 0.04242 0.04699 0.05638 0.05808 0.06388 0.06892 0.08990 0.09118 0.10446 0.10494 0.11378 0.11886 0.12425 0.12703 0.12839 0.13760 0.14957 0.15766 0.15945 0.16289 0.16425 0.16537 0.17282 0.17609 0.17639 0.17753 0.18305 0.18657 0.18909 0.19149 0.19685 0.20452 0.21091 0.21200 0.21557 0.21784 0.22379 0.22917 0.23206 0.23496 0.23942 0.24048 0.24399 0.25061 0.25872 0.26221 0.26743 0.27017 0.27425 0.27677 0.28505 0.28951 0.29231 0.29789 0.30332 0.30767 0.31030 0.31627 0.31780 0.32447 0.32996 0.33387 0.33719 0.34573 0.34925 0.35326 0.35646 0.36538 0.37945 0.38297 0.39148 0.39406 0.39771 0.40018 0.41157 0.41331 0.41412 0.42104 0.42479 0.42932 0.44103 0.44842 0.45063 0.46254 0.47597 0.48462 0.49288 0.50157 0.51693 0.52309 0.52946 0.53706 0.55089 0.55412 0.55671 0.57229 0.58205 0.58425 0.59954 0.60500 0.61273 0.61502 0.62483 0.64567 0.65374 0.66853 0.70238 0.72262 0.73027 0.74216 0.75094 0.77346 0.77947 0.79187 0.79368 0.79454 0.80623 0.81513 0.82529 0.83158 0.84253 0.84757 0.85280 0.85731 0.86998 0.88241 0.88880 0.89592 0.90305 0.90956 0.91385 0.93612 0.94313 0.94968 0.96366 0.96598 0.96729 0.98373 1.00245 1.01410 1.04155 1.05007 1.05977 1.06483 1.06677 1.07580 1.08348 1.09237 1.09550 1.10459 1.12050 1.12708 1.12876 1.13145 1.14504 1.14622 1.15668 1.17048 1.17576 1.17721 1.18921 1.19814 1.20213 1.21198 1.22175 1.24553 1.29937 1.32861 1.34763 1.37482 1.42468 1.67831 1.71474 1.72653 1.75438 1.75831 1.78506 1.80111 1.80939 22.23925 22.39099 22.44638 22.48291 22.51411 22.52108 22.53630 22.53819 22.54171 22.55570 22.59103 22.59790 22.62786 22.66057 22.67790 22.70402 22.71757 22.72409 22.76817 22.80375 41.48846 41.53182 41.54019 41.54640 41.55990 41.56590 41.57903 41.59167 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.229712 -0.279251 -0.254275 -0.209992 -0.202810 -0.307547 -0.288278 -0.307960 0.129896 0.271152 0.115245 -0.040709 0.164934 0.268463 0.054442 -0.551139 0.444725 -0.333018 -0.199682 -0.530260 -0.602334 0.278185 0.243354 0.014632 -0.509059 -0.527674 -0.525208 -0.524624 0.287785 0.280916 0.232845 0.246546 0.297762 0.263178 0.246154 0.239767 0.227449 0.222087 0.227066 0.253510 0.218971 0.256666 0.226955 0.251691 0.233390 0.225766 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.229712 -0.279251 -0.254275 -0.209992 -0.202810 -0.307547 -0.288278 -0.307960 0.129896 0.271152 0.115245 -0.040709 0.164934 0.268463 0.054442 -0.263354 0.444725 -0.052102 0.279710 -0.232498 -0.339156 0.278185 0.243354 0.014632 0.204310 0.174989 0.177384 0.186223 0.00000 9.15981103e-01 -3.62691762e-01 6.73561877e-01 4.25674639e+02 -1.01550104e+01 2.55180450e+02 -1.57905513e+00 5.20104901e+00 1.40677158e+02 -3.1063 -0.0009 -0.0003 0.0006 2.8915 6.5542 16.3572 23.9646 34.5554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2586 23.8479 34.4973 37.9025 54.7623 61.5177 76.3244 88.8565 93.0144 104.5116 130.0164 137.8840 142.8348 156.1525 159.8437 171.5246 183.3201 189.6854 195.8814 204.2774 212.6224 230.2480 242.7985 277.2092 284.5926 298.8313 319.2769 329.6350 332.2399 344.4416 352.7003 371.2663 413.0196 439.6270 463.4126 488.6041 506.5718 526.4410 537.7210 562.2522 586.2062 601.1038 606.2519 621.8599 643.4241 657.2661 691.6992 695.4082 712.3815 737.0236 767.1018 773.1390 794.3904 812.6691 832.1073 850.0601 865.1146 868.9687 886.8363 892.9134 895.4255 920.4760 942.3018 962.7004 993.2353 1000.8889 1034.4979 1056.9939 1057.4353 1080.3835 1103.5578 1111.8204 1112.4485 1114.3588 1129.9175 1137.8091 1148.6600 1151.0676 1153.8631 1159.3188 1163.9544 1175.8593 1206.4208 1218.0573 1256.0654 1289.3411 1324.5128 1339.4777 1354.5615 1362.3857 1393.7786 1395.6852 1405.4990 1418.7339 1427.6740 1434.3946 1435.6506 1453.6508 1456.9885 1458.0886 1459.1952 1459.8329 1464.2831 1467.1049 1476.6171 1481.1897 1484.6350 1486.7450 1546.6205 1555.4039 1591.3834 1604.4609 1616.1133 1626.0307 2971.1705 2974.3397 2976.4459 2991.5468 2997.3460 3069.2641 3076.1322 3078.7721 3103.0120 3119.3469 3119.9551 3123.4104 3126.9195 3140.8805 3154.9202 3191.6598 3202.2726 3209.3282 4.8628 4.7132 4.4081 4.8984 5.5657 3.8263 3.7983 2.9798 3.4071 3.4718 3.0171 3.6573 4.2252 1.1581 1.1428 1.3456 1.7235 4.3470 4.3653 2.3414 2.8732 3.8899 4.8599 6.0430 6.3793 5.8875 6.9976 4.7408 5.6178 6.8381 8.7662 5.8428 7.9655 5.5085 6.2844 6.4699 7.4370 6.6795 8.8553 7.4051 5.1804 5.7314 5.9189 8.0822 4.7625 5.0551 9.0390 5.8532 5.7223 6.8312 3.8426 5.9095 8.2976 7.8321 1.6759 6.0648 2.4122 2.1129 1.5522 1.7475 8.4053 7.6319 9.3006 7.6913 7.0067 6.6184 6.8299 5.0708 2.8307 1.5249 1.2494 1.2459 1.2383 1.2388 2.4216 1.1881 1.5342 1.5181 1.5120 1.4731 2.0646 3.6865 2.3162 1.4508 4.2690 5.7470 2.1703 3.3441 4.7816 1.3617 2.8287 5.7867 3.5316 1.2716 2.6836 1.4109 1.2505 1.8971 1.1467 1.1334 1.0770 1.0672 1.0549 2.0992 1.0609 1.1366 1.0538 1.0595 11.1644 7.2230 8.2626 7.0862 9.1532 9.1315 1.0311 1.0323 1.0297 1.0638 1.0299 1.1036 1.1053 1.1010 1.1046 1.1031 1.1029 1.1038 1.1068 1.1041 1.0916 1.0949 1.0924 1.0946 0.0008 0.0016 0.0031 0.0041 0.0098 0.0085 0.0130 0.0139 0.0174 0.0223 0.0300 0.0410 0.0508 0.0166 0.0172 0.0233 0.0341 0.0922 0.0987 0.0576 0.0765 0.1215 0.1688 0.2736 0.3044 0.3098 0.4203 0.3035 0.3654 0.4780 0.6425 0.4745 0.8006 0.6273 0.7951 0.9100 1.1244 1.0907 1.5086 1.3793 1.0488 1.2201 1.2817 1.8415 1.1617 1.2867 2.5480 1.6677 1.7110 2.1863 1.3322 2.0812 3.0851 3.0476 0.6837 2.5820 1.0637 0.9400 0.7192 0.8209 3.9707 3.8098 4.8656 4.1998 4.0726 3.9064 4.3065 3.3379 1.8649 1.0487 0.8965 0.9074 0.9029 0.9063 1.8216 0.9062 1.1927 1.1851 1.1861 1.1665 1.6480 3.0031 1.9862 1.2682 3.9682 5.6289 2.2432 3.5351 5.1692 1.4891 3.2376 6.6414 4.1104 1.5080 3.2227 1.7103 1.5185 2.3619 1.4342 1.4197 1.3511 1.3400 1.3326 2.6621 1.3628 1.4692 1.3685 1.3798 15.7346 10.2957 12.3287 10.7478 14.0854 14.2249 5.3628 5.3805 5.3747 5.6093 5.4518 6.1254 6.1625 6.1489 6.2662 6.3242 6.3251 6.3442 6.3761 6.4174 6.4019 6.5713 6.5998 6.6425 2.8669 0.0087 5.9907 1.4978 1.8239 2.4981 1.3169 3.8716 7.1771 8.8804 8.1824 4.1827 1.0677 0.5181 0.1040 1.0202 1.5482 2.9414 1.2418 5.0393 8.8625 0.8029 12.9190 3.9412 5.7731 5.2409 1.2291 6.1841 3.2586 0.9932 1.4549 4.6516 8.0770 2.7461 2.2897 6.0552 12.6751 3.7962 0.8271 6.4875 0.9448 11.6327 4.8049 11.5518 7.0045 40.7064 2.1381 5.6207 1.6442 26.5448 7.1140 12.9526 2.8114 11.7413 36.4922 30.1189 24.2564 27.8054 12.6528 12.2783 18.6986 48.2581 58.5634 61.6152 87.4577 198.7557 169.2070 96.7338 2.3259 19.3100 0.1410 14.4855 5.4378 5.9695 19.8377 13.8884 29.1338 15.9419 0.9132 13.2150 41.6413 54.4092 27.2340 22.4358 575.2772 64.8757 38.4759 112.2465 4.1870 14.6256 38.3470 64.1613 40.0252 6.6966 168.7415 14.5643 27.0042 260.9265 12.3729 12.8752 31.4201 2.7844 17.7315 31.3939 3.0703 3.8885 15.5946 31.5231 98.6336 86.2487 4.0804 36.4259 270.6935 138.3173 73.0593 96.5112 67.1911 132.0789 57.4756 27.6432 21.4788 31.7236 31.0778 27.3610 27.9176 20.1887 25.2009 13.8861 2.5399 8.7839 1.3652 1.9983 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.03 0.12 0.00 0.03 -0.09 0.00 0.01 -0.03 0.00 0.02 -0.06 0.00 -0.04 0.17 -0.05 -0.03 -0.11 0.05 0.04 0.09 0.00 0.01 -0.06 0.00 -0.01 0.05 0.00 -0.02 0.08 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 -0.02 0.09 0.00 0.00 0.00 0.00 -0.03 0.11 0.00 -0.01 0.06 0.00 -0.01 0.07 0.00 -0.03 0.11 0.01 0.03 -0.08 0.02 0.00 0.10 -0.03 -0.02 0.00 -0.03 -0.02 -0.04 0.02 0.01 0.06 0.00 0.00 -0.01 0.02 0.08 -0.25 -0.11 -0.08 -0.14 0.02 0.01 0.09 0.04 0.07 -0.14 0.00 -0.02 0.08 0.00 -0.03 0.11 0.03 0.07 -0.08 -0.01 0.02 -0.11 0.04 0.01 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